1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide

C16H29BrN4+2 — CID 135325512

IUPAC1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
SMILESBr.C[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C16H28N4.BrH/c1-17-11-13-19(15-17)9-7-5-3-4-6-8-10-20-14-12-18(2)16-20;/h11-16H,3-10H2,1-2H3;1H/q+2;
InChIKeyRRVZKWQFEFFUNK-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.56
Rot. Bonds9

About 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide

1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide (PubChem CID 135325512) has the molecular formula C16H29BrN4+2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide.

Molecular Properties

Compound Name1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
PubChem CID135325512
Molecular FormulaC16H29BrN4+2
Molecular Weight357.34 g/mol
Exact Mass356.16
IUPAC Name1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
SMILESBr.C[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C16H28N4.BrH/c1-17-11-13-19(15-17)9-7-5-3-4-6-8-10-20-14-12-18(2)16-20;/h11-16H,3-10H2,1-2H3;1H/q+2;
InChIKeyRRVZKWQFEFFUNK-UHFFFAOYSA-N
XLogP2.56
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
6-(3-methylimidazol-3-ium-1-yl)hexan-1-ol bromide
CID 89440074
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
CID 87705580

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide?
The IUPAC name of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide (CID 135325512) is 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide.
What is the SMILES notation for 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide?
The canonical SMILES for 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide is Br.C[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1.
What is the InChIKey of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide?
The InChIKey is RRVZKWQFEFFUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.BrH/c1-17-11-13-19(15-17)9-7-5-3-4-6-8-10-20-14-12-18(2)16-20;/h11-16H,3-10H2,1-2H3;1H/q+2;.
What are the key properties of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide?
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide has a molecular weight of 357.34 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide is sourced from PubChem (CID 135325512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).